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Title: Materials Data on NbO2 by Materials Project

Abstract

NbO2 is zeta iron carbide-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-557057
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbO2; Nb-O
OSTI Identifier:
1269678
DOI:
https://doi.org/10.17188/1269678

Citation Formats

The Materials Project. Materials Data on NbO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269678.
The Materials Project. Materials Data on NbO2 by Materials Project. United States. doi:https://doi.org/10.17188/1269678
The Materials Project. 2020. "Materials Data on NbO2 by Materials Project". United States. doi:https://doi.org/10.17188/1269678. https://www.osti.gov/servlets/purl/1269678. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269678,
title = {Materials Data on NbO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbO2 is zeta iron carbide-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms.},
doi = {10.17188/1269678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}